2-aminoethyl-(2-chloroethyl)-dimethylazanium;azanide;chloride

C6H18Cl2N3- — CID 161398257

IUPAC2-aminoethyl-(2-chloroethyl)-dimethylazanium;azanide;chloride
SMILESC[N+](C)(CCN)CCCl.[Cl-].[NH2-]
InChIInChI=1S/C6H16ClN2.ClH.H2N/c1-9(2,5-3-7)6-4-8;;/h3-6,8H2,1-2H3;1H;1H2/q+1;;-1/p-1
InChIKeyCPBOVRJKMSQFCR-UHFFFAOYSA-M
MW203.14 g/mol
LogP-2.02
Rot. Bonds4

About 2-aminoethyl-(2-chloroethyl)-dimethylazanium;azanide;chloride

2-aminoethyl-(2-chloroethyl)-dimethylazanium;azanide;chloride (PubChem CID 161398257) has the molecular formula C6H18Cl2N3- and a molecular weight of 203.14 g/mol. Its IUPAC name is 2-aminoethyl-(2-chloroethyl)-dimethylazanium;azanide;chloride.

Molecular Properties

Compound Name2-aminoethyl-(2-chloroethyl)-dimethylazanium;azanide;chloride
PubChem CID161398257
Molecular FormulaC6H18Cl2N3-
Molecular Weight203.14 g/mol
Exact Mass202.09
IUPAC Name2-aminoethyl-(2-chloroethyl)-dimethylazanium;azanide;chloride
SMILESC[N+](C)(CCN)CCCl.[Cl-].[NH2-]
InChIInChI=1S/C6H16ClN2.ClH.H2N/c1-9(2,5-3-7)6-4-8;;/h3-6,8H2,1-2H3;1H;1H2/q+1;;-1/p-1
InChIKeyCPBOVRJKMSQFCR-UHFFFAOYSA-M
XLogP-2.02
TPSA59.52 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.14
LogP ≤ 5-2.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-aminoethyl-(2-chloroethyl)-dimethylazanium;azanide;chloride?
The IUPAC name of 2-aminoethyl-(2-chloroethyl)-dimethylazanium;azanide;chloride (CID 161398257) is 2-aminoethyl-(2-chloroethyl)-dimethylazanium;azanide;chloride.
What is the SMILES notation for 2-aminoethyl-(2-chloroethyl)-dimethylazanium;azanide;chloride?
The canonical SMILES for 2-aminoethyl-(2-chloroethyl)-dimethylazanium;azanide;chloride is C[N+](C)(CCN)CCCl.[Cl-].[NH2-].
What is the InChIKey of 2-aminoethyl-(2-chloroethyl)-dimethylazanium;azanide;chloride?
The InChIKey is CPBOVRJKMSQFCR-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H16ClN2.ClH.H2N/c1-9(2,5-3-7)6-4-8;;/h3-6,8H2,1-2H3;1H;1H2/q+1;;-1/p-1.
What are the key properties of 2-aminoethyl-(2-chloroethyl)-dimethylazanium;azanide;chloride?
2-aminoethyl-(2-chloroethyl)-dimethylazanium;azanide;chloride has a molecular weight of 203.14 g/mol, XLogP of -2.02, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-aminoethyl-(2-chloroethyl)-dimethylazanium;azanide;chloride is sourced from PubChem (CID 161398257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).